MMsINC Database Search


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MMsINC code: MMs02652834

Type: Ionized
Formula: C₁₄H₁₇N₂O₂-

SMILES:

O=C([O-])C(Cn1c2c(nc1C(C)C)cccc2)C

InChI:

InChI=1/C14H18N2O2/c1-9(2)13-15-11-6-4-5-7-12(11)16(13)8-10(3)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0196 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -2.4344	SlogP: 1.8121	Reactive groups: 0

Topological Properties
Globularity: 0.182802	Sterimol/B1: 2.46062	Sterimol/B2: 2.67546	Sterimol/B3: 4.77721
Sterimol/B4: 8.18715	Sterimol/L: 11.5149

Surface and Volume Properties
Accessible surface: 465.146	Positive charged surface: 267.617	Negative charged surface: 197.529	Volume: 246.875
Hydrophobic surface: 316.191	Hydrophilic surface: 148.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02652833
PUBCHEM-ZINC00316317